[(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate

C27H34ClN5O7 — CID 156861209

About [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate

[(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate (PubChem CID 156861209) has the molecular formula C27H34ClN5O7 and a molecular weight of 576.05 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate
• PubChem CID: 156861209
• Molecular Formula: C27H34ClN5O7
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.21
• IUPAC Name: [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate
• SMILES: C[C@]1(COC(=O)C2CCC3(CCCC3)CC2)O[C@@H](n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(Cl)nc32)C[C@@H]1O
• InChI: InChI=1S/C27H34ClN5O7/c1-26(13-38-24(37)15-6-10-27(11-7-15)8-2-3-9-27)17(34)12-18(40-26)33-14-29-20-21(31-25(28)32-22(20)33)30-23(36)16-4-5-19(35)39-16/h14-18,34H,2-13H2,1H3,(H,30,31,32,36)/t16-,17+,18-,26-/m1/s1
• InChIKey: MRDPOGBGUPFKPH-OLXWYBBESA-N
• XLogP: 3.46
• TPSA: 154.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate?

The IUPAC name of [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate (CID 156861209) is [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate?

The canonical SMILES for [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate is C[C@]1(COC(=O)C2CCC3(CCCC3)CC2)O[C@@H](n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(Cl)nc32)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate?

The InChIKey is MRDPOGBGUPFKPH-OLXWYBBESA-N. The full InChI is InChI=1S/C27H34ClN5O7/c1-26(13-38-24(37)15-6-10-27(11-7-15)8-2-3-9-27)17(34)12-18(40-26)33-14-29-20-21(31-25(28)32-22(20)33)30-23(36)16-4-5-19(35)39-16/h14-18,34H,2-13H2,1H3,(H,30,31,32,36)/t16-,17+,18-,26-/m1/s1.

What are the key properties of [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate?

[(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate has a molecular weight of 576.05 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[2-chloro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methyl spiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 156861209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).